tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C16H23N5O3 — CID 59161459

IUPACtert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C16H23N5O3/c1-16(2,3)24-15(23)19-10-4-6-21(7-5-10)14-11-8-12(22)20-13(11)17-9-18-14/h9-10H,4-8H2,1-3H3,(H,19,23)(H,17,18,20,22)
InChIKeyXDFOLSGBPJQZID-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.46
Rot. Bonds2

About tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 59161459) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
PubChem CID59161459
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Nametert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCN(c2ncnc3c2CC(=O)N3)CC1
InChIInChI=1S/C16H23N5O3/c1-16(2,3)24-15(23)19-10-4-6-21(7-5-10)14-11-8-12(22)20-13(11)17-9-18-14/h9-10H,4-8H2,1-3H3,(H,19,23)(H,17,18,20,22)
InChIKeyXDFOLSGBPJQZID-UHFFFAOYSA-N
XLogP1.46
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate with MolForge

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Related Compounds

3-((3R,4R)-3-((6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)(methyl)amino)-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 67965295
Tofacitinib metabolite-1
CID 67965296
tert-butyl (3S,4R)-4-(2-chloro-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-7-yl)-3-fluoropiperidine-1-carboxylate
CID 160292613
4-[4-Fluoro-4-[(sulfamoylamino)methyl]piperidin-1-yl]-6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidine
CID 178174066
Ethyl 4-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 49878393
2-piperazin-1-yl-7-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 13784161
4-(2-ethylpiperidin-1-yl)-7-methyl-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 24987694
3-(4-methyl-3-(methyl(6-oxo-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidin-1-yl)-3-oxopropanenitrile
CID 51034261
2-Butylaminocarbonylpiperazino-5,6-dihydro-7-methyl-6-oxo(7H) pyrrolo[2,3-d]pyrimidine
CID 53689271
4-amino-2-butoxy-7-(6-piperidin-1-ylhexyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082091
4-amino-2-butoxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082092
4-amino-2-[(2S)-hexan-2-yl]oxy-7-(4-piperidin-1-ylbutyl)-5H-pyrrolo[2,3-d]pyrimidin-6-one
CID 58082093

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 59161459) is tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1CCN(c2ncnc3c2CC(=O)N3)CC1.
What is the InChIKey of tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
The InChIKey is XDFOLSGBPJQZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-16(2,3)24-15(23)19-10-4-6-21(7-5-10)14-11-8-12(22)20-13(11)17-9-18-14/h9-10H,4-8H2,1-3H3,(H,19,23)(H,17,18,20,22).
What are the key properties of tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 333.39 g/mol, XLogP of 1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 59161459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).